(1R,7S)-6-[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3-[(3-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 319098
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: C12C(C(=O)N3C[C@H]4[C@@H](C3)CN(C4)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3
• Canonical SMILES: COc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1C[C@@H]2[C@H](C1)CN(C2)C
• InChI: InChI=1S/C24H29N3O4/c1-25-10-16-12-26(13-17(16)11-25)22(28)20-19-6-7-24(31-19)14-27(23(29)21(20)24)9-15-4-3-5-18(8-15)30-2/h3-8,16-17,19-21H,9-14H2,1-2H3/t16-,17+,19-,20?,21?,24-/m0/s1
• InChIKey: RTEDVGFVKIWDPH-FHUIUCCXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-6-[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3-[(3-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-6-[(3aR,6aS)-5-methyl-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3-[(3-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-(3-methoxybenzyl)-7-{[(3aR*,6aS*)-5-methylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]carbonyl}-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.351131
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.345661
• LogD (pH = 7.4): -1.8448299
• Log P: -0.06443668
• 摩尔折射率: 116.2524 cm^3
• 极化性: 44.91738 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.24
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4